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Diss Factsheets
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EC number: 211-754-7 | CAS number: 693-57-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 21 June 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation done according to a scientifically valid QSAR model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- "Nonlinear ANN QSAR Model for Skin Sensitisation (GMPT)", Model Version 10.10.2010
- GLP compliance:
- not specified
- Remarks:
- (not reported)
- Type of study:
- other: QSAR calculation
- Details on study design:
- Applicability domain (OECD principle 3)
Domains:
- descriptor domain
All descriptor values for 12-aminododecanoic acid fall in the applicability domain (training set value ± 30%).
-structural fragment domain
12-aminododecanoic acid is structurally rather similar to the training set compounds; the training set contains long aliphatic chains, carboxylic acid and amine functionalities. The training set contains compounds of similar size to the studied compound.
-mechanism domain
12-aminododecanoic acid is considered to be in the same mechanistic domain(s) as the molecules in the training set.
Structural Analogues
- 4-aminobenzoic acid
-dodecanedioic acid
-11-aminoundecanoic acid
Considerations on structural analogues:
The structural analogues are rather similar to the studied compound. None of them has strong electrophilic groups/centres present in their structure that would indicate skin sensitizing capability which is in accordance with the generally accepted mechanistic interpretation. The analogues are considered to be within the same mechanistic domain as the studied molecule.
The uncertainty of the prediction (OECD principle 4)
The training set is not from one lab but a collection from several. However, previous and present successful modelling supports its consistency. The statistical quality of the model supports reliable predictions. Skin sensitization is a difficult endpoint due to the multitude of possible mechanisms and the individual response of test animals. The studied compound is similar to the training set compounds, adding to prediction reliability. All structural analogues were evaluated correctly within the present model.
The prediction reliability is estimated as 82 %
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5):
Skin sensitization is believed to be underpinned by mechanisms based on chemical reactivity (with the chemical behaving as an electrophile), in most cases binding covalently to a skin protein leading it to becoming antigenic. It has been agreed that the key to predicting likely sensitization potential is being able to predict electrophilic reactivity and proelectrophilicity. The present model includes a number of chemical reactivity descriptors accounting for these effects. One of the most important descriptors is the HOMO–LUMO energy gap which accounts for the stability and reactivity of the molecule. The importance of this molecular feature was confirmed also by other authors (related to the mechanism of action). Other carbon, oxygen and hydrogen reactivity descriptors contribute to the frontier orbital energy gap descriptor. - Interpretation of results:
- not sensitising
- Remarks:
- Migrated information ss = 0.0 Criteria used for interpretation of results: EU
- Conclusions:
- The test material was predicted to be a non-sensitiser.
- Executive summary:
The test material was predicted to be a non-sensitiser according to five scale classification: (non-sensitisers, weak sensitisers, moderate sensitisers, strong sensitisers, very-strong sensitisers). Following EU CLP criteria (Xi R43), if measured experimentally, the predicted value would correspond to “no category” in the CLP classification system.
Reference
The substance was predicted to be a non-sensitiser.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
In the key study, the test material was predicted to be a non-sensitiser (ss = 0.0) according to a five scale classification: (non-sensitisers, weak sensitisers, moderate sensitisers, strong sensitisers, very-strong sensitisers).
Migrated from Short description of key information:
The test material was found to be a non-sensitiser.
Justification for selection of skin sensitisation endpoint:
The key study is a QSAR, conducted in accordance with REACH guidance on QSARs R.6, May/July 2008; it uses the validated "Nonlinear ANN QSAR Model for Skin Sensitisation (GMPT)", Model Version 10.10.2010
In accordance with the criteria of Klimisch (1997) it may be awarded a reliability score of 2 and is considered to be an accurate reflection of the test material.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Skin sensitisation
In accordance with the criteria for classification as defined in Annex I, Regulation 1272/2008, the test material does not require classification for skin sensitisation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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